Structural, Optoelectronic and Mechanical Properties of AHgCl3 (A=Rb, Cs) Perovskites: A First-Principles GGA and TB-mBJ Analysis
Abstract
The structural, mechanical, and optoelectronic characteristics of the cubic halide perovskites AHgCl₃ (A=Rb, Cs) are calculated employing density functional theory (DFT) utilizing the full-potential linearized augmented plane-wave (FP-LAPW) method with various exchange-correlation potentials through the Wien2k software. The cubic stability of the anticipated compounds was validated using the Goldsmith tolerance factor and the octahedral factor. Furthermore, to verify their thermodynamic stability, we evaluated the formation energy. The calculated elastic constants, including Poisson's ratio, Pugh's ratio, and Cauchy pressure, indicate that the investigated perovskites have mechanical stability while also exhibiting ductile properties and ionic bonding. Furthermore, we have utilized the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential to assess optoelectronic features. Our calculations indicate that both compounds function as indirect band-gap semiconductors of 1.25 eV for RbHgCl3, and 1.16 eV for CsHgCl3. Additionally, optical characteristics are computed within the energy spectrum of 0 eV to 20 eV. These compounds exhibit strong optical absorption in the ultraviolet range and low reflectance value at zero photon energy. This optical performance indicates that both halide perovskite compounds possess analogous features and are appropriate for optoelectronic applications, especially in photovoltaic devices and ultraviolet photodetectors.
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